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BioLiP

PDB CCD ID: 276
Number of entries in BioLiP: 1
Chemical formula: C21 H15 Cl F3 N5 O2
InChI: InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
InChIKey: ZJLSMLDOCGOURY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1Cl)Nc4nc3ccc(Oc2ccnc(C(=O)NC)c2)cc3n4
CACTVS 3.341CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(c4)C(F)(F)F)[nH]c3c2)ccn1
OpenEye OEToolkits 1.5.0CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)[nH]c(n3)Nc4ccc(c(c4)C(F)(F)F)Cl
Name:4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
ChEMBL: CHEMBL394826
DrugBank: DB06938
ZINC: ZINC000016052883
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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